[(2R,3R,4R,7S,10S,11S,14S)-3-acetyloxy-2,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
PubChem CID: 5315893
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,4R,7S,10S,11S,14S)-3-acetyloxy-2,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C31H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTASCTDNNBFHIV-BGEFCBMJSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -4.599 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.281 |
| Compound Name | [(2R,3R,4R,7S,10S,11S,14S)-3-acetyloxy-2,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.472395553846156 |
| Inchi | InChI=1S/C31H38O8/c1-17-21(33)16-29(37)26(36)31-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-28(31,6)25(38-19(3)32)24(35)30(17,31)27(29,4)5/h7-13,17,22,24-26,35-37H,2,14-16H2,1,3-6H3/b13-12+/t17-,22+,24+,25+,26-,28+,29-,30?,31?/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@]2([C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients